Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 3Agua-solo CONF2 water EM64L-G16RevC.01 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 9 15 15 102 (5D, 7F) 6-311+G(d,p) 21 21 C1[X(H6O3)] C1[X(H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 47.9982 0 1 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.3402,.5337,-.0702;-.9735,-.3725,-.0507;-1.5652,.7186,.8467;.0131,-1.8898,-.0363;.8498,-1.4795,.2074;.1239,-2.1026,-.9687;1.2932,1.5519,-.2205;1.3709,2.1542,.5233;.3659,1.256,-.1899; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4359926/Gau-4199.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4359926/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 3Agua-solo CONF2 water 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 4 7 7 2 3 9 4 5 6 8 9 0.9778 0.9619 1.8566 1.8099 0.9632 0.9628 0.9602 0.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 2 2 3 2 2 5 8 1 1 1 4 4 4 7 3 9 9 5 6 6 9 104.2924 90.986 101.6287 96.8005 103.9046 103.8433 104.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A8 A9 A10 A11 1 1 1 1 2 9 2 9 4 7 4 7 7 5 7 5 -1 -1 -2 -2 168.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5488 180.0756 181.1877 D1 D2 D3 D4 D5 D6 3 3 9 9 2 3 1 1 1 1 1 1 4 4 4 4 7 7 5 6 5 6 8 8 -81.9481 172.9793 18.4347 -86.6379 -123.9629 -19.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 105 A 102 A 156 105 80.4520175439 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 6.29D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Berny optimization. local minimum Step number 21 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00119 0.00493 0.00837 0.01258 0.01592 0.01692 0.01836 0.01965 0.04764 0.05263 0.09188 0.11932 0.14018 0.16521 0.51579 0.53276 0.54857 0.55070 0.56373 0.60653 -5.11037550e-09 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 1.85509 1.82371 3.40739 3.39148 1.82569 1.82565 1.82241 1.85475 1.83424 1.89272 1.91803 1.91565 1.94877 1.82682 1.82863 3.11520 3.11287 3.16587 3.08779 -2.01465 2.25806 0.03775 -1.97273 -2.29211 -0.29127 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00007 0.00010 0.00004 0.00007 -0.00042 -0.00044 0.00001 0.00001 -0.00009 0.00011 0.00000 0.00000 0.00002 0.00002 0.00003 0.00023 0.00021 0.00029 -0.00002 0.00007 0.00003 -0.00001 0.00005 -0.00009 -0.00009 0.00011 -0.00015 0.00046 0.00020 -0.00012 0.00018 0.00001 0.00001 -0.00012 0.00016 0.00000 0.00000 0.00002 0.00003 0.00003 0.00025 0.00018 0.00028 -0.00007 0.00008 0.00003 -0.00003 0.00002 -0.00012 -0.00008 0.00019 -0.00005 0.00050 0.00027 -0.00054 -0.00026 1.85510 1.82372 3.40728 3.39165 1.82569 1.82566 1.82242 1.85478 1.83428 1.89297 1.91821 1.91593 1.94869 1.82689 1.82866 3.11517 3.11289 3.16575 3.08771 -2.01447 2.25801 0.03825 -1.97246 -2.29266 -0.29152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000008 0.001097 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.835783e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 4 7 7 2 3 9 4 5 6 8 9 0.9817 0.9651 1.8031 1.7947 0.9661 0.9661 0.9644 0.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 2 2 3 2 2 5 8 1 1 1 4 4 4 7 3 9 9 5 6 6 9 105.0945 108.4448 109.8952 109.7585 111.6561 104.669 104.7728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A8 A9 A10 1 1 1 2 9 2 4 7 4 7 5 7 -1 -1 -2 178.4878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3543 181.3911 D1 D2 D3 D4 D5 3 3 9 9 2 1 1 1 1 1 4 4 4 4 7 5 6 5 6 8 -115.4311 129.3773 2.1626 -113.0289 -131.3284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0046620281 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.3402,.5337,-.0702;-.9735,-.3725,-.0507;-1.5651,.7186,.8466;.0131,-1.8898,-.0363;.8498,-1.4795,.2074;.1239,-2.1026,-.9687;1.2932,1.5519,-.2205;1.3709,2.1542,.5233;.3659,1.256,-.1899; 0.000000 0.977784 0.000000 0.961946 1.531601 0.000000 2.775919 1.809868 3.173927 0.000000 2.987629 2.148563 3.327437 0.963241 0.000000 3.146552 2.244985 3.755936 0.962753 1.516081 0.000000 2.827404 2.978269 3.162838 3.676663 3.093378 3.909291 0.000000 3.213760 3.494264 3.284205 4.302398 3.684421 4.679901 0.960221 0.000000 1.856602 2.113176 2.256612 3.169257 2.806227 3.456233 0.973825 1.524870 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:.0234,1.4145,-.1107;-.718,.7812,-.0376;.129,1.7604,.7807;-1.8403,-.6325,.0951;-1.1834,-1.2723,.3902;-2.0089,-.8807,-.8197;1.8295,-.7608,-.0887;2.427,-.5819,.6414;1.2529,.0233,-.1204; 8.9632567 4.0893290 2.8798392 -19.13850 -19.12335 -19.11576 -1.03070 -1.01388 -1.00156 -0.54032 -0.53261 -0.52178 -0.42070 -0.40244 -0.39343 -0.33414 -0.32241 -0.31661 0.01600 0.06095 0.07602 0.10793 0.13048 0.13461 0.14567 0.15789 0.16264 0.18523 0.19012 0.20690 0.22069 0.23515 0.25165 0.28278 0.36792 0.39338 0.48003 0.50335 0.52598 0.54249 0.57292 0.63586 0.91457 0.93360 0.95787 0.98179 0.99820 1.00323 1.02013 1.04591 1.07687 1.18904 1.22029 1.26010 1.28721 1.29458 1.32410 1.36432 1.40575 1.42842 1.52875 1.56610 1.59453 1.68117 1.70244 1.77208 1.98049 2.02299 2.04756 2.09733 2.26357 2.32722 2.44956 2.56980 2.60171 2.60617 2.69813 2.71613 3.08759 3.09267 3.11593 3.12439 3.14625 3.17256 3.29092 3.31967 3.34089 3.66626 3.69026 3.73916 3.86699 3.90214 3.91088 4.94409 4.98925 5.02275 5.30985 5.35480 5.42512 5.59402 5.66400 5.69547 49.85726 49.87757 49.90952 1-A. -0.9642 -0.4778 2.3110 2.5493 -22.4139 -21.6040 -17.7735 4.5977 8.3627 3.5725 -1.8168 -1.0069 2.8237 4.5977 8.3627 3.5725 11.2360 -3.3685 2.0131 -6.6788 2.6770 2.4238 -2.2122 -0.0395 8.1220 -4.8812 -297.3732 -147.0829 -21.6849 3.6299 51.2755 14.2451 13.9073 9.3750 4.7687 -76.6248 -45.2341 -23.5953 0.5643 6.0259 3.7997 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-.9843,.521,-.0944;-.7001,-.4182,-.0651;-1.4949,.6544,.7136;-.1352,-2.1215,-.0478;.8289,-2.1453,.0099;-.342,-2.5742,-.8759;1.3038,2.1064,-.1017;1.175,2.7843,.5721;.4869,1.5633,-.0696; 0.000000 0.981671 0.000000 0.965067 1.545461 0.000000 2.776018 1.794696 3.183425 0.000000 3.226140 2.307944 3.705875 0.966113 0.000000 3.256311 2.331089 3.778786 0.966095 1.529520 0.000000 2.783646 3.223376 3.256612 4.466408 4.279594 5.021497 0.000000 3.198254 3.765292 3.418275 5.115433 4.973596 5.754169 0.964376 0.000000 1.803115 2.309755 2.316659 3.737005 3.725176 4.295977 0.981494 1.541446 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:.0791,1.0958,-.1096;-.7389,.56,-.0229;.085,1.6724,.6643;-2.2094,-.4613,.1012;-1.9558,-1.3872,.2093;-2.7262,-.4428,-.7149;2.2498,-.6465,-.0718;2.8822,-.2897,.5628;1.4976,-.0162,-.0569; 13.9211396 2.7550613 2.3354655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.04D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 -3.79349254e-01 -1.87979932e-01 9.09219335e-01 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 0.000127430 0.001946027 -0.002452462 0.000826866 -0.002826885 -0.000311137 -0.001830318 0.001262815 0.003068029 -0.002393242 -0.000069862 0.001617277 0.003347906 0.000938576 0.001691835 -0.000334751 -0.001772091 -0.003594138 0.003265182 -0.000778764 -0.003118221 0.001302722 0.002983771 0.003252291 -0.004311794 -0.001683588 -0.000153474 0.004311794 0.002244626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -229.429771590880 -229.429774695534 -0.000003104654 -229.429774722214 -0.000000026680 -229.429774724016 -0.000000001802 -229.429774726179 -0.000000002163 -229.429774726189 -0.000000000010 -229.429774726193 -0.000000000004 -229.429774726 7 2.286214850100e+02 -6.977655944224e+02 1.622322419430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1996.300S Tue Nov 8 08:25:41 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.728977 0.407036 0.314362 -0.615922 0.319700 0.313153 -0.727982 0.311722 0.406908 -0.00000 -19.13913 -19.12353 -19.11359 -1.02818 -1.01154 -0.99725 -0.54018 -0.53201 -0.52250 -0.42503 -0.40129 -0.38202 -0.33438 -0.32363 -0.31407 0.01835 0.05368 0.08147 0.11238 0.11856 0.13441 0.14552 0.15814 0.16070 0.17581 0.19133 0.20522 0.22150 0.24065 0.24599 0.27624 0.31292 0.35561 0.48641 0.49088 0.51189 0.52147 0.60315 0.60412 0.91105 0.92699 0.96514 0.98558 0.99182 1.01157 1.02040 1.02667 1.08038 1.19837 1.24512 1.26675 1.27436 1.30009 1.31958 1.34479 1.35590 1.39578 1.51783 1.58039 1.61628 1.66545 1.70480 1.78415 1.96909 2.02278 2.03847 2.08906 2.24137 2.30743 2.45112 2.53410 2.55625 2.56891 2.68498 2.71247 3.07488 3.09217 3.10448 3.11894 3.14315 3.15379 3.28845 3.31642 3.32332 3.65385 3.68747 3.70548 3.86466 3.88588 3.90162 4.93799 4.96512 4.98870 5.31401 5.35642 5.39938 5.58952 5.65138 5.66644 49.84305 49.87071 49.90206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.751170 0.431138 0.318730 -0.640145 0.323314 0.324862 -0.740048 0.310064 0.423257 -0.00000 -1.39329113e+00 1.18216242e-01 6.98195644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5414 0.3005 1.7746 3.9725 -17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755 1.3887 -0.2576 -1.1312 8.1829 9.4435 2.9755 -9.5458 0.6471 1.4211 -12.7099 1.6932 -0.2398 -2.8236 0.8088 6.5937 -2.0536 -366.5021 -86.8025 -23.0713 38.5067 83.7127 21.9113 9.5616 9.6030 3.2782 -87.7327 -68.7187 -18.6800 0.1294 1.7311 3.4126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -229.4297747 2.882E-9 9.848E-6 -3.4241718,3.5553601,-0.1311883,-4.3708811,-0.1845284,7.7959227 C01 [X(H6O3)] -0.4742943 -1.3333839 0.6632078 0.000004743 0.000011879 -0.000013308 -0.000001872 -0.000017433 -0.000014780 -0.000012464 0.000007913 -0.000008883 0.000010652 -0.000006140 0.000002841 0.000004398 -0.000001423 0.000020257 -0.000005876 0.000004196 -0.000004197 0.000011745 -0.000001002 0.000000234 -0.000001047 0.000012514 0.000016742 -0.000010280 -0.000010504 0.000001094 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-.9843,.521,-.0944;-.7001,-.4182,-.0651;-1.4949,.6544,.7136;-.1352,-2.1215,-.0478;.8289,-2.1453,.0099;-.342,-2.5742,-.8759;1.3038,2.1064,-.1017;1.175,2.7843,.5721;.4869,1.5633,-.0696; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 3Agua-solo CONF2 water EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-.9843,.521,-.0944;-.7001,-.4182,-.0651;-1.4949,.6544,.7136;-.1352,-2.1215,-.0478;.8289,-2.1453,.0099;-.342,-2.5742,-.8759;1.3038,2.1064,-.1017;1.175,2.7843,.5721;.4869,1.5633,-.0696; Optimization 3Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 4 7 7 2 3 9 4 5 6 8 9 0.9817 0.9651 1.8031 1.7947 0.9661 0.9661 0.9644 0.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 2 2 3 2 2 5 8 1 1 1 4 4 4 7 3 9 9 5 6 6 9 105.0945 108.4448 109.8952 109.7585 111.6561 104.669 104.7728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A8 A9 A10 A11 1 1 1 1 2 9 2 9 4 7 4 7 7 5 7 5 -1 -1 -2 -2 178.4878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3543 181.3911 176.9174 D1 D2 D3 D4 D5 D6 3 3 9 9 2 3 1 1 1 1 1 1 4 4 4 4 7 7 5 6 5 6 8 8 -115.4311 129.3773 2.1626 -113.0289 -131.3284 -16.6883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00053 0.00099 0.00396 0.00570 0.00762 0.01134 0.01267 0.01337 0.01376 0.01589 0.01868 0.01981 0.08195 0.08971 0.13482 0.46736 0.47117 0.52344 0.52608 0.52777 0.52979 Angle between quadratic step and forces= 74.52 degrees. 1 2 0.00120304 0.00000083 0.00000072 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 1.85509 1.82371 3.40739 3.39148 1.82569 1.82565 1.82241 1.85475 1.83424 1.89272 1.91803 1.91565 1.94877 1.82682 1.82863 3.11520 3.11287 3.16587 3.08779 -2.01465 2.25806 0.03775 -1.97273 -2.29211 -0.29127 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00009 0.00009 0.00001 0.00001 0.00003 0.00003 0.00005 0.00100 0.00002 0.00078 -0.00096 0.00011 0.00006 0.00015 0.00027 0.00005 -0.00020 -0.00010 -0.00016 0.00047 0.00041 0.00162 0.00231 0.00003 0.00002 -0.00009 0.00009 0.00001 0.00001 0.00003 0.00003 0.00005 0.00100 0.00002 0.00078 -0.00096 0.00011 0.00006 0.00015 0.00027 0.00005 -0.00020 -0.00010 -0.00016 0.00047 0.00041 0.00162 0.00232 1.85512 1.82373 3.40731 3.39157 1.82569 1.82566 1.82243 1.85479 1.83429 1.89372 1.91805 1.91642 1.94781 1.82693 1.82869 3.11535 3.11314 3.16592 3.08759 -2.01475 2.25790 0.03822 -1.97232 -2.29050 -0.28895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000008 0.003507 0.001203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.810953e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 77.4809791480 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0041308543 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981671 0.000000 0.965067 1.545461 0.000000 2.776018 1.794696 3.183425 0.000000 3.226140 2.307944 3.705875 0.966113 0.000000 3.256311 2.331089 3.778786 0.966095 1.529520 0.000000 2.783646 3.223376 3.256612 4.466408 4.279594 5.021497 0.000000 3.198254 3.765292 3.418275 5.115433 4.973596 5.754169 0.964376 0.000000 1.803115 2.309755 2.316659 3.737005 3.725176 4.295977 0.981494 1.541446 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:.0791,1.0958,-.1096;-.7389,.56,-.0229;.085,1.6724,.6643;-2.2094,-.4613,.1012;-1.9558,-1.3872,.2093;-2.7262,-.4428,-.7149;2.2498,-.6465,-.0718;2.8822,-.2897,.5628;1.4976,-.0162,-.0569; 13.9211396 2.7550613 2.3354655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.04D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.429774726191 -229.429774726 1 2.286214857795e+02 -6.977655955613e+02 1.622322423123e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 2725 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=21227742. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.35D-15 3.33D-09 XBig12= 1.21D+01 1.26D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.35D-15 3.33D-09 XBig12= 4.55D-01 1.76D-01. 27 vectors produced by pass 2 Test12= 4.35D-15 3.33D-09 XBig12= 5.74D-03 1.30D-02. 27 vectors produced by pass 3 Test12= 4.35D-15 3.33D-09 XBig12= 1.18D-05 5.05D-04. 26 vectors produced by pass 4 Test12= 4.35D-15 3.33D-09 XBig12= 1.49D-08 1.84D-05. 13 vectors produced by pass 5 Test12= 4.35D-15 3.33D-09 XBig12= 1.39D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 3.33D-09 XBig12= 1.03D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 150 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.809 -0.189 29.279 0.758 -0.439 27.389 29.353 -0.270 27.513 1.473 0.188 25.851 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT285.900S Tue Nov 8 08:26:53 2022 -19.13913 -19.12353 -19.11359 -1.02818 -1.01154 -0.99725 -0.54018 -0.53201 -0.52250 -0.42503 -0.40129 -0.38202 -0.33438 -0.32363 -0.31407 0.01835 0.05368 0.08147 0.11238 0.11856 0.13441 0.14552 0.15814 0.16070 0.17581 0.19133 0.20522 0.22150 0.24065 0.24599 0.27624 0.31292 0.35561 0.48641 0.49088 0.51189 0.52147 0.60315 0.60412 0.91105 0.92699 0.96514 0.98558 0.99182 1.01157 1.02040 1.02667 1.08038 1.19837 1.24512 1.26675 1.27436 1.30009 1.31958 1.34479 1.35590 1.39578 1.51783 1.58039 1.61628 1.66545 1.70480 1.78415 1.96909 2.02278 2.03847 2.08906 2.24137 2.30743 2.45112 2.53410 2.55625 2.56891 2.68498 2.71247 3.07488 3.09217 3.10448 3.11894 3.14315 3.15379 3.28845 3.31642 3.32332 3.65385 3.68747 3.70548 3.86466 3.88588 3.90162 4.93799 4.96512 4.98870 5.31401 5.35642 5.39938 5.58952 5.65138 5.66644 49.84305 49.87071 49.90206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.751170 0.431138 0.318730 -0.640145 0.323313 0.324862 -0.740049 0.310064 0.423257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 O O O -0.001303 0.008030 -0.006728 0.00000 -1.39329116e+00 1.18216307e-01 6.98195707e-01 3.18092435e+01 -1.88837511e-01 2.92790192e+01 7.57514538e-01 -4.39394005e-01 2.73892594e+01 -23.4281 -0.0014 -0.0006 0.0011 11.7439 20.0524 35.3215 111.9758 166.0800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8940 110.3486 163.4617 192.6656 225.8074 237.5664 258.3083 293.8661 378.8260 467.3771 625.0199 750.6792 1593.4565 1614.5637 1622.5202 3434.4740 3480.1932 3778.9676 3832.3086 3836.4907 3857.1094 6.2375 1.0701 1.0719 5.6499 1.1170 4.4707 1.1413 1.0830 1.0747 1.0890 1.0345 1.0431 1.0830 1.0737 1.0735 1.0639 1.0638 1.0459 1.0673 1.0673 1.0818 0.0040 0.0077 0.0169 0.1236 0.0336 0.1487 0.0449 0.0551 0.0909 0.1402 0.2381 0.3463 1.6202 1.6491 1.6650 7.3937 7.5912 8.8003 9.2350 9.2555 9.4827 16.5892 219.4773 120.9436 34.7497 153.6286 7.8000 314.3946 59.5595 189.4942 267.3898 142.6058 267.9031 176.5333 77.9202 110.4268 1283.4215 667.0550 60.2492 94.8905 145.3543 179.0437 -0.00 -0.29 0.02 -0.07 -0.19 0.01 0.01 -0.23 -0.03 -0.31 0.15 -0.00 -0.55 0.09 0.09 -0.28 0.20 -0.02 0.35 0.14 -0.03 0.15 0.21 0.13 0.17 -0.06 -0.03 -0.00 0.00 -0.02 -0.00 0.01 0.00 0.01 0.02 -0.03 0.01 -0.00 0.02 0.03 -0.00 -0.01 -0.00 0.01 0.03 0.02 0.03 -0.04 -0.45 -0.51 0.73 -0.02 -0.01 -0.02 0.00 -0.00 0.03 0.01 -0.02 0.02 -0.02 -0.00 0.04 -0.01 0.03 -0.04 -0.14 0.08 0.71 0.37 -0.48 -0.29 -0.01 0.00 -0.03 -0.02 -0.05 0.01 -0.00 0.01 0.01 -0.00 0.36 -0.02 0.04 0.32 -0.02 -0.03 0.32 0.01 -0.25 -0.16 0.01 -0.03 -0.10 0.06 -0.22 -0.33 -0.01 0.24 -0.18 -0.00 0.28 -0.33 0.04 0.35 -0.08 0.02 0.04 -0.05 0.04 -0.01 0.04 0.16 -0.28 0.67 -0.50 -0.03 -0.01 0.00 0.09 0.01 -0.11 0.15 0.06 -0.11 -0.02 0.02 -0.02 0.15 -0.20 -0.07 0.06 0.11 0.22 0.36 0.01 -0.02 0.35 0.05 -0.04 0.45 -0.11 0.08 -0.17 -0.14 0.00 -0.42 -0.20 0.07 -0.31 -0.10 0.09 -0.18 0.14 0.00 -0.14 0.10 -0.01 -0.13 0.21 -0.02 0.02 -0.02 -0.01 -0.08 0.14 0.08 0.27 -0.10 0.05 -0.08 0.00 0.03 0.71 0.19 -0.23 0.37 -0.13 -0.26 -0.00 0.01 0.00 -0.10 0.14 0.02 -0.08 -0.08 -0.10 -0.02 0.03 -0.03 0.08 -0.09 0.23 0.18 -0.02 0.00 -0.00 -0.03 0.04 -0.44 -0.17 -0.11 0.58 0.45 -0.32 0.01 -0.01 0.01 -0.04 0.06 0.01 -0.00 -0.01 -0.08 -0.00 -0.00 0.04 -0.11 0.21 0.31 0.25 0.34 -0.22 0.02 -0.01 -0.03 -0.11 -0.03 0.09 -0.18 -0.06 0.10 0.02 -0.03 -0.00 -0.33 0.44 0.09 -0.21 -0.30 -0.33 -0.05 -0.02 -0.02 -0.12 0.17 0.45 0.65 -0.03 -0.02 0.02 0.00 -0.03 -0.01 0.00 0.05 -0.15 -0.07 0.08 -0.01 0.02 0.01 0.25 -0.31 -0.07 0.12 0.17 0.26 0.01 0.01 -0.01 -0.15 0.23 -0.19 0.02 -0.04 0.03 0.01 -0.01 0.01 -0.08 -0.03 0.01 0.06 0.05 -0.02 0.02 0.02 -0.02 0.01 0.02 -0.02 -0.41 -0.50 0.67 0.01 -0.03 0.02 -0.48 0.64 -0.44 0.05 -0.00 -0.00 0.01 -0.02 0.01 -0.14 -0.06 0.02 0.10 0.09 -0.04 -0.01 -0.00 0.01 0.04 -0.06 -0.01 0.16 0.20 -0.23 0.02 -0.00 -0.02 -0.07 0.15 0.26 -0.23 -0.11 0.08 -0.02 -0.05 -0.04 0.32 0.15 0.54 -0.08 0.64 0.06 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.04 -0.01 -0.04 -0.15 0.34 0.58 -0.50 -0.23 0.17 0.01 0.02 0.01 -0.15 -0.07 -0.23 0.02 -0.29 -0.02 -0.00 -0.01 -0.01 -0.07 0.08 0.02 0.07 0.08 0.08 -0.01 -0.00 0.01 0.01 -0.04 -0.11 0.11 0.03 -0.02 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 0.03 0.00 0.00 -0.05 -0.04 -0.39 0.47 0.12 0.36 0.42 0.52 -0.04 -0.02 0.01 0.57 0.38 -0.05 -0.01 -0.06 -0.06 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.00 0.02 -0.03 0.03 0.00 -0.05 -0.01 -0.04 0.55 -0.45 0.00 -0.04 -0.02 0.01 0.59 0.40 -0.05 -0.02 -0.04 -0.04 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.00 0.02 0.03 -0.03 -0.00 0.06 0.01 0.04 -0.54 0.43 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.00 0.00 0.02 0.02 -0.01 -0.04 -0.03 -0.21 0.68 -0.11 0.38 -0.05 0.58 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.05 0.07 0.03 -0.03 0.02 0.59 0.77 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.13 -0.07 -0.13 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.12 0.16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.02 -0.04 0.65 0.34 0.64 0.05 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.04 0.04 -0.18 0.66 -0.08 -0.38 0.01 -0.61 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 54.03169 129.64033 655.06390 772.75437 0.99968 0.01814 0.01775 -0.01867 0.99936 0.03044 -0.01718 -0.03076 0.99938 asymmetric 1 0.66811 0.13222 0.11208 13.92114 2.75506 2.33547 184146.6 47.33 158.77 235.18 277.20 324.89 341.81 371.65 422.81 545.05 672.45 899.26 1080.06 2292.63 2323.00 2334.44 4941.44 5007.22 5437.09 5513.84 5519.85 5549.52 0.070138 0.078507 0.079451 0.038343 -229.359637 -229.351267 -229.350323 -229.391432 49.264 25.346 86.520 0.000 0.000 0.000 0.889 2.981 37.883 0.889 2.981 25.687 47.487 19.385 22.950 1 0.594 1.983 5.647 2 0.606 1.941 3.263 3 0.623 1.887 2.509 4 0.635 1.850 2.202 5 0.650 1.802 1.912 6 0.656 1.783 1.821 7 0.667 1.749 1.673 8 0.689 1.685 1.452 9 0.749 1.515 1.044 10 0.825 1.322 0.745 0.230903e-17 -17.636570 -40.609703 0.421228e+15 14.624517 33.674195 0.161297e-29 -29.792375 -68.599479 1 0.629316e+01 0.798869 1.839463 2 0.185590e+01 0.268555 0.618371 3 0.123545e+01 0.091823 0.211431 4 0.103778e+01 0.016106 0.037085 5 0.873827e+00 -0.058575 -0.134873 6 0.826283e+00 -0.082871 -0.190818 7 0.752561e+00 -0.123459 -0.284274 8 0.649370e+00 -0.187508 -0.431753 9 0.477669e+00 -0.320873 -0.738836 10 0.361691e+00 -0.441662 -1.016965 0.294247e+03 2.468712 5.684420 1 0.681299e+01 0.833338 1.918831 2 0.242208e+01 0.384188 0.884625 3 0.183279e+01 0.263112 0.605839 4 0.165195e+01 0.217997 0.501957 5 0.150676e+01 0.178045 0.409964 6 0.146579e+01 0.166071 0.382392 7 0.140352e+01 0.147218 0.338983 8 0.131956e+01 0.120430 0.277300 9 0.119150e+01 0.076093 0.175211 10 0.111711e+01 0.048095 0.110742 0.100000e+01 0.000000 0.000000 0.156109e+08 7.193427 16.563477 0.917019e+05 4.962378 11.426298 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5414 0.3005 1.7746 3.9725 -17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755 1.3887 -0.2576 -1.1312 8.1829 9.4435 2.9755 -9.5458 0.6471 1.4211 -12.7099 1.6932 -0.2398 -2.8236 0.8088 6.5937 -2.0536 -366.5021 -86.8025 -23.0713 38.5067 83.7127 21.9113 9.5616 9.6030 3.2782 -87.7327 -68.7187 -18.6800 0.1294 1.7311 3.4126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -229.4297747 5.913E-10 9.85E-6 0.0701377 0.0785072 -229.3512675 -229.3503233 -229.3914317 -3.4241719,3.5553602,-0.1311883,-4.3708811,-0.1845284,7.7959229 C01 [X(H6O3)] -0.4742944 -1.3333839 0.6632079 -1.0294192 -0.0306493 -0.0788638 -0.0131144 -1.1233182 -0.1173115 -0.0850448 -0.0932977 -0.6848475 0.4722214 -0.2191774 0.0216139 -0.1832481 0.9138037 0.0605345 0.0204307 0.0926689 0.3674312 0.4034433 0.0090469 0.0537921 -0.0304075 0.3659119 0.0646924 0.0671653 0.0151794 0.3167612 -0.6961216 0.0325677 -0.0573463 0.027442 -1.0316717 0.0811311 -0.0610647 0.0865312 -0.6968422 0.3283437 0.0199652 0.0180438 0.0413186 0.4111877 -0.0348187 0.0559839 -0.0454894 0.3958561 0.3840851 0.0469527 0.043899 0.01632 0.4011822 -0.0584959 0.0097566 -0.0557244 0.3488163 -0.9557342 -0.1740953 -0.1367352 -0.150733 -0.9635617 0.0945735 -0.1196721 0.1067128 -0.7810582 0.3576707 0.0348163 0.0945515 -0.0117396 0.3798663 -0.0616896 0.0530867 -0.0903137 0.3440794 0.7355107 0.2805733 0.0410451 0.3041619 0.6465998 -0.0286157 0.0593585 -0.0162672 0.3898036 29.6477636|0.8549087|31.4404859|0.5608644|0.744449|27.3892726 0.000004744 0.000011884 -0.000013310 -0.000001870 -0.000017439 -0.000014780 -0.000012464 0.000007914 -0.000008881 0.000010652 -0.000006140 0.000002837 0.000004397 -0.000001424 0.000020256 -0.000005875 0.000004198 -0.000004193 0.000011753 -0.000001003 0.000000228 -0.000001047 0.000012522 0.000016748 -0.000010290 -0.000010513 0.000001094 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-.9843,.521,-.0944;-.7001,-.4182,-.0651;-1.4949,.6544,.7136;-.1352,-2.1215,-.0478;.8289,-2.1453,.0099;-.342,-2.5742,-.8759;1.3038,2.1064,-.1017;1.175,2.7843,.5721;.4869,1.5633,-.0696; Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-.9843,.521,-.0944;-.7001,-.4182,-.0651;-1.4949,.6544,.7136;-.1352,-2.1215,-.0478;.8289,-2.1453,.0099;-.342,-2.5742,-.8759;1.3038,2.1064,-.1017;1.175,2.7843,.5721;.4869,1.5633,-.0696; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 3Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 77.4809791480 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0041308543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981671 0.000000 0.965067 1.545461 0.000000 2.776018 1.794696 3.183425 0.000000 3.226140 2.307944 3.705875 0.966113 0.000000 3.256311 2.331089 3.778786 0.966095 1.529520 0.000000 2.783646 3.223376 3.256612 4.466408 4.279594 5.021497 0.000000 3.198254 3.765292 3.418275 5.115433 4.973596 5.754169 0.964376 0.000000 1.803115 2.309755 2.316659 3.737005 3.725176 4.295977 0.981494 1.541446 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:.0791,1.0958,-.1096;-.7389,.56,-.0229;.085,1.6724,.6643;-2.2094,-.4613,.1012;-1.9558,-1.3872,.2093;-2.7262,-.4428,-.7149;2.2498,-.6465,-.0718;2.8822,-.2897,.5628;1.4976,-.0162,-.0569; 13.9211396 2.7550613 2.3354655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.04D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.429774726192 -229.429774726 1 2.286214845923e+02 -6.977655951672e+02 1.622322431055e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT31.600S Tue Nov 8 08:27:01 2022 -19.13913 -19.12353 -19.11359 -1.02818 -1.01154 -0.99725 -0.54018 -0.53201 -0.52250 -0.42503 -0.40129 -0.38202 -0.33438 -0.32363 -0.31407 0.01835 0.05368 0.08147 0.11238 0.11856 0.13441 0.14552 0.15814 0.16070 0.17581 0.19133 0.20522 0.22150 0.24065 0.24599 0.27624 0.31292 0.35561 0.48641 0.49088 0.51189 0.52147 0.60315 0.60412 0.91105 0.92699 0.96514 0.98558 0.99182 1.01157 1.02040 1.02667 1.08038 1.19837 1.24512 1.26675 1.27436 1.30009 1.31958 1.34479 1.35590 1.39578 1.51783 1.58039 1.61628 1.66545 1.70480 1.78415 1.96909 2.02278 2.03847 2.08906 2.24137 2.30743 2.45112 2.53410 2.55625 2.56891 2.68498 2.71247 3.07488 3.09217 3.10448 3.11894 3.14315 3.15379 3.28845 3.31642 3.32332 3.65385 3.68747 3.70548 3.86466 3.88588 3.90162 4.93799 4.96512 4.98870 5.31401 5.35642 5.39938 5.58952 5.65138 5.66644 49.84305 49.87071 49.90206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.751170 0.431138 0.318730 -0.640145 0.323314 0.324862 -0.740048 0.310064 0.423257 0.00000 -3.5414 0.3005 1.7746 3.9725 -17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755 1.3887 -0.2576 -1.1312 8.1829 9.4435 2.9755 -9.5458 0.6471 1.4211 -12.7099 1.6932 -0.2398 -2.8236 0.8088 6.5937 -2.0536 -366.5021 -86.8025 -23.0713 38.5067 83.7127 21.9113 9.5616 9.6030 3.2782 -87.7327 -68.7187 -18.6800 0.1294 1.7311 3.4126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 08-Nov-2022 0 Wavefunction 3Agua-solo CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4297747 RMSD=8.989e-10 Dipole=-0.4742943,-1.3333839,0.6632078 Quadrupole=-3.4241717,3.55536,-0.1311883,-4.3708811,-0.1845284,7.7959227 PG=C01 [X(H6O3)] 0 -0.9843126605 0.5210189852 -0.0943729183 0 -0.7001209977 -0.4181605921 -0.0651330403 0 -1.4948916079 0.6543610961 0.7136395612 0 -0.1352062902 -2.1215414546 -0.0478171957 0 0.8288892133 -2.145328468 0.0098702825 0 -0.341986721 -2.5741723151 -0.8758910357 0 1.3037594601 2.1063754959 -0.1016674292 0 1.1749565873 2.784259805 0.5720561903 0 0.4868579109 1.5632604793 -0.0696109213 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-.9843,.521,-.0944;-.7001,-.4182,-.0651;-1.4949,.6544,.7136;-.1352,-2.1215,-.0478;.8289,-2.1453,.0099;-.342,-2.5742,-.8759;1.3038,2.1064,-.1017;1.175,2.7843,.5721;.4869,1.5633,-.0696; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 3Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 77.4809791480 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0041308543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981671 0.000000 0.965067 1.545461 0.000000 2.776018 1.794696 3.183425 0.000000 3.226140 2.307944 3.705875 0.966113 0.000000 3.256311 2.331089 3.778786 0.966095 1.529520 0.000000 2.783646 3.223376 3.256612 4.466408 4.279594 5.021497 0.000000 3.198254 3.765292 3.418275 5.115433 4.973596 5.754169 0.964376 0.000000 1.803115 2.309755 2.316659 3.737005 3.725176 4.295977 0.981494 1.541446 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:.0791,1.0958,-.1096;-.7389,.56,-.0229;.085,1.6724,.6643;-2.2094,-.4613,.1012;-1.9558,-1.3872,.2093;-2.7262,-.4428,-.7149;2.2498,-.6465,-.0718;2.8822,-.2897,.5628;1.4976,-.0162,-.0569; 13.9211396 2.7550613 2.3354655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.04D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.429774726192 -229.429774726 1 2.286214845923e+02 -6.977655951672e+02 1.622322431055e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 8.0048 154.89 0.0328 0.000 14 16 0.14868 15 16 0.65363 15 17 -0.20530 -229.135603233 2 Singlet-A 8.2019 151.17 0.1009 0.000 14 16 0.67308 15 16 -0.12078 15 17 0.10133 3 Singlet-A 8.3782 147.98 0.1242 0.000 13 16 0.67294 13 17 0.20331 4 Singlet-A 8.9733 138.17 0.0171 0.000 15 16 0.23376 15 17 0.62684 15 18 0.16566 5 Singlet-A 9.3141 133.12 0.0280 0.000 14 16 0.10024 14 17 0.66671 15 18 -0.13504 6 Singlet-A 9.5434 129.92 0.0129 0.000 12 16 0.27895 13 16 -0.19262 13 17 0.58004 13 18 -0.15272 7 Singlet-A 9.7320 127.40 0.0230 0.000 12 16 -0.29856 13 17 0.22074 14 17 0.13681 14 18 0.37064 15 18 0.41423 8 Singlet-A 9.8457 125.93 0.0061 0.000 12 16 0.46651 13 17 -0.15877 14 17 0.12237 15 17 -0.11071 15 18 0.44850 9 Singlet-A 9.9329 124.82 0.0167 0.000 11 16 0.12499 12 16 0.28096 13 17 -0.10607 14 18 0.54277 15 17 0.13106 15 18 -0.23808 10 Singlet-A 10.3031 120.34 0.1398 0.000 11 16 0.57608 12 16 -0.10949 12 17 0.23073 13 18 -0.23900 11 Singlet-A 10.3656 119.61 0.0170 0.000 11 16 0.24258 13 17 0.11549 13 18 0.57377 13 19 -0.24221 13 20 -0.11064 12 Singlet-A 10.5636 117.37 0.0070 0.000 15 19 0.13375 15 20 0.63628 15 21 -0.11878 15 23 0.14360 15 24 -0.10274 13 Singlet-A 10.7062 115.81 0.0016 0.000 13 17 0.11199 13 18 0.23166 13 19 0.59965 13 22 0.18067 14 Singlet-A 10.7631 115.19 0.0289 0.000 10 16 -0.28262 11 16 -0.13409 11 17 0.14487 12 17 0.22484 14 19 0.25720 14 20 -0.20315 15 19 0.41964 15 20 -0.11795 15 Singlet-A 10.7973 114.83 0.0736 0.000 10 16 0.47164 11 17 -0.19996 12 17 -0.17251 12 18 0.11525 14 19 0.17811 14 20 -0.15721 15 19 0.29996 16 Singlet-A 10.8809 113.95 0.0009 0.000 10 16 0.12838 11 16 -0.13574 11 17 -0.12289 12 17 0.28988 14 19 -0.15923 14 20 0.48001 15 19 0.26972 17 Singlet-A 10.9483 113.25 0.0162 0.000 10 16 0.16486 11 16 -0.13422 12 17 0.41230 14 19 0.33506 15 19 -0.32943 18 Singlet-A 11.0501 112.20 0.0124 0.000 10 16 -0.12602 12 17 -0.25260 14 19 0.47316 14 20 0.39414 15 20 0.10808 19 Singlet-A 11.1433 111.26 0.0105 0.000 15 20 0.13524 15 21 0.60800 15 22 -0.17798 15 24 0.20586 20 Singlet-A 11.3445 109.29 0.0202 0.000 10 16 -0.26867 11 17 -0.32713 12 18 0.20746 13 20 0.43711 14 21 0.22062 PT282.400S Tue Nov 8 08:28:12 2022 -19.13913 -19.12353 -19.11359 -1.02818 -1.01154 -0.99725 -0.54018 -0.53201 -0.52250 -0.42503 -0.40129 -0.38202 -0.33438 -0.32363 -0.31407 0.01835 0.05368 0.08147 0.11238 0.11856 0.13441 0.14552 0.15814 0.16070 0.17581 0.19133 0.20522 0.22150 0.24065 0.24599 0.27624 0.31292 0.35561 0.48641 0.49088 0.51189 0.52147 0.60315 0.60412 0.91105 0.92699 0.96514 0.98558 0.99182 1.01157 1.02040 1.02667 1.08038 1.19837 1.24512 1.26675 1.27436 1.30009 1.31958 1.34479 1.35590 1.39578 1.51783 1.58039 1.61628 1.66545 1.70480 1.78415 1.96909 2.02278 2.03847 2.08906 2.24137 2.30743 2.45112 2.53410 2.55625 2.56891 2.68498 2.71247 3.07488 3.09217 3.10448 3.11894 3.14315 3.15379 3.28845 3.31642 3.32332 3.65385 3.68747 3.70548 3.86466 3.88588 3.90162 4.93799 4.96512 4.98870 5.31401 5.35642 5.39938 5.58952 5.65138 5.66644 49.84305 49.87071 49.90206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.751170 0.431138 0.318730 -0.640145 0.323314 0.324862 -0.740048 0.310064 0.423257 0.00000 -3.5414 0.3005 1.7746 3.9725 -17.0220 -18.6683 -19.5419 8.1829 9.4435 2.9755 1.3887 -0.2576 -1.1312 8.1829 9.4435 2.9755 -9.5458 0.6471 1.4211 -12.7099 1.6932 -0.2398 -2.8236 0.8088 6.5937 -2.0536 -366.5021 -86.8025 -23.0713 38.5067 83.7127 21.9113 9.5616 9.6030 3.2782 -87.7327 -68.7187 -18.6800 0.1294 1.7311 3.4126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 08-Nov-2022 0 Electronic spectrum 3Agua-solo CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4297747 RMSD=8.989e-10 PG=C01 [X(H6O3)] 0 -0.9843126605 0.5210189852 -0.0943729183 0 -0.7001209977 -0.4181605921 -0.0651330403 0 -1.4948916079 0.6543610961 0.7136395612 0 -0.1352062902 -2.1215414546 -0.0478171957 0 0.8288892133 -2.145328468 0.0098702825 0 -0.341986721 -2.5741723151 -0.8758910357 0 1.3037594601 2.1063754959 -0.1016674292 0 1.1749565873 2.784259805 0.5720561903 0 0.4868579109 1.5632604793 -0.0696109213 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-.9843,.521,-.0944;-.7001,-.4182,-.0651;-1.4949,.6544,.7136;-.1352,-2.1215,-.0478;.8289,-2.1453,.0099;-.342,-2.5742,-.8759;1.3038,2.1064,-.1017;1.175,2.7843,.5721;.4869,1.5633,-.0696; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 3Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 171 A 171 240 189 15 15 77.4809791480 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0041308543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981671 0.000000 0.965067 1.545461 0.000000 2.776018 1.794696 3.183425 0.000000 3.226140 2.307944 3.705875 0.966113 0.000000 3.256311 2.331089 3.778786 0.966095 1.529520 0.000000 2.783646 3.223376 3.256612 4.466408 4.279594 5.021497 0.000000 3.198254 3.765292 3.418275 5.115433 4.973596 5.754169 0.964376 0.000000 1.803115 2.309755 2.316659 3.737005 3.725176 4.295977 0.981494 1.541446 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:.0791,1.0958,-.1096;-.7389,.56,-.0229;.085,1.6724,.6643;-2.2094,-.4613,.1012;-1.9558,-1.3872,.2093;-2.7262,-.4428,-.7149;2.2498,-.6465,-.0718;2.8822,-.2897,.5628;1.4976,-.0162,-.0569; 13.9211396 2.7550613 2.3354655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 171 RedAO= T EigKep= 6.67D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.432123139845 -229.438075136736 -0.005951996891 -229.438106935192 -0.000031798456 -229.438113748748 -0.000006813556 -229.438118022870 -0.000004274123 -229.438118047300 -0.000000024429 -229.438118051422 -0.000000004123 -229.438118051574 -0.000000000151 -229.438118051575 -0.000000000001 -229.438118052 9 2.286026482209e+02 -6.977947175070e+02 1.622718584912e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11216405279 LenY= 11216369117 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT117.200S Tue Nov 8 08:28:42 2022 -19.13882 -19.12333 -19.11361 -1.02714 -1.01048 -0.99608 -0.53903 -0.53092 -0.52131 -0.42520 -0.40168 -0.38249 -0.33475 -0.32398 -0.31462 0.01726 0.05213 0.07939 0.11020 0.11688 0.13383 0.14487 0.15653 0.15963 0.17491 0.19065 0.20202 0.21979 0.23886 0.24433 0.27378 0.30758 0.34637 0.47159 0.47568 0.49738 0.50442 0.53963 0.55761 0.58523 0.58641 0.63757 0.66304 0.68378 0.71232 0.75738 0.78076 0.79562 0.83011 0.84656 0.85233 0.88267 0.91894 0.93004 0.97172 0.99079 0.99921 1.00981 1.02347 1.03745 1.07982 1.10452 1.11549 1.15043 1.16152 1.18784 1.21607 1.22680 1.26301 1.29666 1.34126 1.35337 1.44993 1.50376 1.52439 1.55437 1.55616 1.57884 1.65862 1.69251 1.78387 1.87564 2.15788 2.18686 2.64078 2.66648 2.69519 2.71788 2.75713 2.79860 3.05099 3.06480 3.10657 3.11789 3.14032 3.20665 3.23424 3.28706 3.32192 3.35446 3.37235 3.41630 3.45430 3.48623 3.55264 3.65803 3.76015 3.82229 3.97480 3.97920 4.00901 4.02753 4.09035 4.21332 4.21848 4.28399 4.32290 4.55641 4.62537 4.64862 4.75874 4.82030 4.83087 4.99624 5.00558 5.06008 5.08734 5.09768 5.12477 5.16571 5.21658 5.26945 5.28120 5.31630 5.36831 5.37660 5.42112 5.45032 5.46191 5.57784 5.58440 5.59397 5.64347 5.68268 5.72045 5.77359 5.82685 6.87929 6.95587 6.98310 6.99052 7.00780 7.06700 14.32190 14.34411 14.36758 14.37790 14.38846 14.39352 14.40041 14.40533 14.43395 14.63686 14.64024 14.65890 15.06710 15.06929 15.08139 49.94936 49.99004 49.99823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.776684 0.483583 0.298105 -0.613893 0.303684 0.303538 -0.777013 0.299462 0.479218 -0.00000 -3.4878 0.2567 1.6599 3.8711 -16.9521 -18.4854 -19.4162 7.7314 8.9973 2.9241 1.3324 -0.2008 -1.1316 7.7314 8.9973 2.9241 -9.4619 0.4206 1.2360 -11.9422 1.3809 -0.3531 -2.8180 0.8591 6.3709 -1.8065 -366.1236 -85.9559 -22.7452 35.1748 81.1811 20.8508 9.3783 9.0008 3.2356 -87.3571 -68.0678 -18.4283 0.5152 1.2921 3.2120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 08-Nov-2022 0 Single Point 3Agua-solo CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4381181 RMSD=4.262e-09 Dipole=-0.4541186,-1.315978,0.6177136 Quadrupole=-3.2117726,3.3684643,-0.1566917,-4.1271206,-0.2423864,7.4453968 PG=C01 [X(H6O3)] 0 -0.9843126605 0.5210189852 -0.0943729183 0 -0.7001209977 -0.4181605921 -0.0651330403 0 -1.4948916079 0.6543610961 0.7136395612 0 -0.1352062902 -2.1215414546 -0.0478171957 0 0.8288892133 -2.145328468 0.0098702825 0 -0.341986721 -2.5741723151 -0.8758910357 0 1.3037594601 2.1063754959 -0.1016674292 0 1.1749565873 2.784259805 0.5720561903 0 0.4868579109 1.5632604793 -0.0696109213